4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]-N-hydroxypiperazine-1-sulfinamide

C37H44F3N9O3S2 — CID 170062318

About 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]-N-hydroxypiperazine-1-sulfinamide

4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]-N-hydroxypiperazine-1-sulfinamide (PubChem CID 170062318) has the molecular formula C37H44F3N9O3S2 and a molecular weight of 783.95 g/mol. Its IUPAC name is 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]-N-hydroxypiperazine-1-sulfinamide.

Molecular Properties

• Compound Name: 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]-N-hydroxypiperazine-1-sulfinamide
• PubChem CID: 170062318
• Molecular Formula: C37H44F3N9O3S2
• Molecular Weight: 783.95 g/mol
• Exact Mass: 783.30
• IUPAC Name: 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]-N-hydroxypiperazine-1-sulfinamide
• SMILES: Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(=O)N(O)CCc2ccoc2)CC1
• InChI: InChI=1S/C37H44F3N9O3S2/c1-25(46-12-14-47(15-13-46)54(51)49(50)11-5-27-8-16-52-23-27)21-48-30(20-41)17-32-26(2)28(3-4-34(32)48)22-45-9-6-29(7-10-45)44-35-33-18-31(19-37(38,39)40)53-36(33)43-24-42-35/h3-4,8,16-18,23-25,29,50H,5-7,9-15,19,21-22H2,1-2H3,(H,42,43,44)
• InChIKey: WCIYEEHYZRUQPU-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 129.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.95
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]-N-hydroxypiperazine-1-sulfinamide?

The IUPAC name of 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]-N-hydroxypiperazine-1-sulfinamide (CID 170062318) is 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]-N-hydroxypiperazine-1-sulfinamide.

What is the SMILES notation for 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]-N-hydroxypiperazine-1-sulfinamide?

The canonical SMILES for 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]-N-hydroxypiperazine-1-sulfinamide is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(=O)N(O)CCc2ccoc2)CC1.

What is the InChIKey of 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]-N-hydroxypiperazine-1-sulfinamide?

The InChIKey is WCIYEEHYZRUQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F3N9O3S2/c1-25(46-12-14-47(15-13-46)54(51)49(50)11-5-27-8-16-52-23-27)21-48-30(20-41)17-32-26(2)28(3-4-34(32)48)22-45-9-6-29(7-10-45)44-35-33-18-31(19-37(38,39)40)53-36(33)43-24-42-35/h3-4,8,16-18,23-25,29,50H,5-7,9-15,19,21-22H2,1-2H3,(H,42,43,44).

What are the key properties of 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]-N-hydroxypiperazine-1-sulfinamide?

4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]-N-hydroxypiperazine-1-sulfinamide has a molecular weight of 783.95 g/mol, XLogP of 6.12, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]-N-[2-(furan-3-yl)ethyl]-N-hydroxypiperazine-1-sulfinamide is sourced from PubChem (CID 170062318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).